EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JX8G4WPC8D
EPA CompTox	DTXSID70873667

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JX8G4WPC8D

EPA CompTox

DTXSID70873667


InChI Key	SQQCWHCJRWYRLB-UHFFFAOYSA-N
Smiles	O=S(=O)(O)C(NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(C(O)C(O)C(O)C(O)CO)S(=O)(=O)O)C(O)C(O)C(O)C(O)CO
InChI	InChI=1/C24H36N2O18S3/c27-9-15(29)17(31)19(33)21(35)23(46(39,40)41)25-11-1-5-13(6-2-11)45(37,38)14-7-3-12(4-8-14)26-24(47(42,43)44)22(36)20(34)18(32)16(30)10-28/h1-8,15-36H,9-10H2,(H,39,40,41)(H,42,43,44)

InChI Key

SQQCWHCJRWYRLB-UHFFFAOYSA-N

Smiles

O=S(=O)(O)C(NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(C(O)C(O)C(O)C(O)CO)S(=O)(=O)O)C(O)C(O)C(O)C(O)CO

InChI

InChI=1/C24H36N2O18S3/c27-9-15(29)17(31)19(33)21(35)23(46(39,40)41)25-11-1-5-13(6-2-11)45(37,38)14-7-3-12(4-8-14)26-24(47(42,43)44)22(36)20(34)18(32)16(30)10-28/h1-8,15-36H,9-10H2,(H,39,40,41)(H,42,43,44)

Property Name	Value
Molecular Formula	C24H36N2O18S3
Molecular Weight	736.11
AlogP	-5.36
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	18.0
Polar Surface Area	369.24
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C24H36N2O18S3

Molecular Weight

736.11

AlogP

-5.36

Hydrogen Bond Acceptor

18.0

Hydrogen Bond Donor

14.0

Number of Rotational Bond

18.0

Polar Surface Area

369.24

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	551-89-3
NORMAN SUSDAT
FDA SRS	JX8G4WPC8D
PubChem	3481

Resources

Reference

CAS NUMBER

551-89-3

NORMAN SUSDAT

FDA SRS

JX8G4WPC8D

PubChem

3481

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

GLUCOSULFONE

Structure

Physicochemical Descriptors

Cross References